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Density functional theory is used to investigate the effects of coverage and solvent on the adsorption of H 2 S on the Cu(100) surface. In this work, the adsorption energies, structural parameters and Mulliken charges of the adsorbed H 2 S are calculated. The results show that when the coverage of H 2 S is high (1 ML), H 2 S molecule cannot adsorb on the Cu(100) surface spontaneously, and the decomposition of H 2 S preferentially occurs at the bridge site. When the coverage decreases to 1/4 ML coverage, H 2 S molecule does not exhibit the decomposition, but bonds to the top Cu atom with the tilted adsorption. Furthermore, when the coverage is 1/9, 1/16 and 1/25 ML, H 2 S adsorption remains stable. In addition, the stability of H 2 S adsorption on the Cu(100) surface improves rapidly when the solvent dielectric constant (ε) increases from 1 to 12.3 corresponding to the vacuum and pyridine, respectively. For the higher ε (≥24.3), the effect of the solvent on the H 2 S adsorption was greatly reduced. In this work, both coverage and solvent are shown to have an important effect on the H 2 S adsorption on the Cu(100) surface, which might be useful to improve the future similar simulations.

Irradiation of the title compound with two D‐labeled methyl groups gave 2‐methyl‐d3‐4‐(9‐phenanthryl)‐1‐butene‐d3, which was eluciated on the bases of the spectral evidences and chemical degradation. Based on the discussions of MO following and bond order change between the designed basis orbital pairs on excitation, the most reasonable ring‐opening mode of the title compound appeared to be the direct suprafacial 1,3‐hydrogen migration.